Common name
N-[(3S)-3-hydroxybutyl]acetamide
IUPAC name
N-[(3S)-3-hydroxybutyl]acetamide
SMILES
CC(CCNC(=O)C)O
Common name
N-[(3S)-3-hydroxybutyl]acetamide
IUPAC name
N-[(3S)-3-hydroxybutyl]acetamide
SMILES
CC(CCNC(=O)C)O
INCHI
InChI=1S/C6H13NO2/c1-5(8)3-4-7-6(2)9/h5,8H,3-4H2,1-2H3,(H,7,9)/t5-/m0/s1
FORMULA
C6H13NO2
Common name
N-[(3S)-3-hydroxybutyl]acetamide
IUPAC name
N-[(3S)-3-hydroxybutyl]acetamide
Molecular weight
131.173
clogP
0.086
clogS
-0.902
Frequency
0.0007
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
49.33
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00376 | Ritonavir |
|
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inducers of CYP3A4 and P-glycoprotein; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Indicated in combination with other antiretroviral agents for the treatment of HIV-infection. |
| FDBD01251 | Lopinavir |
|
Anti-HIV Agents; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Indicated in combination with other antiretroviral agents for the treatment of HIV-infection. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2o4s_ligand_5_1924.mol2 | 2o4s | 1 | -5.89 | CC(=O)NCC[C@H](O)C | 9 |
| 2q54_ligand_5_1769.mol2 | 2q54 | 1 | -5.89 | [C@@H](O)(C)CCNC(=O)C | 9 |
| 2q55_ligand_5_1807.mol2 | 2q55 | 1 | -5.89 | CC(=O)NCC[C@H](O)C | 9 |
| 1hxw_ligand_5_4903.mol2 | 1hxw | 1 | -5.88 | [C@H](O)(CCNC(=O)C)C | 9 |
| 2q5k_ligand_5_1924.mol2 | 2q5k | 1 | -5.88 | C([C@H](O)C)CNC(=O)C | 9 |
| 4u7q_ligand_5_5620.mol2 | 4u7q | 1 | -5.87 | C[C@H](CCNC(=O)C)O | 9 |
| 2rkf_ligand_5_1924.mol2 | 2rkf | 1 | -5.86 | C(NC(=O)C)C[C@H](O)C | 9 |
| 2rkg_ligand_5_1924.mol2 | 2rkg | 1 | -5.84 | C(NC(=O)C)C[C@@H](C)O | 9 |
130 ,
14
